GENERAL INFO

Title: 000077125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 11
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.353215761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.8263 0.0010 0.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5201 -70.0378 -103.1856 -0.0006 -0.0030 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -835.353215759 Eh
Zero-point correction 0.192030 Eh
Thermal correction to Energy 0.206977 Eh
Thermal correction to Enthalpy 0.207921 Eh
Thermal correction to Gibbs Free Energy 0.149509 Eh
Sum of electronic and zero-point Energies -835.161186 Eh
Sum of electronic and thermal Energies -835.146239 Eh
Sum of electronic and thermal Enthalpies -835.145295 Eh
Sum of electronic and thermal Free Energies -835.203707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.8263 0.0010 0.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5201 -70.1196 -103.1856 -0.0008 0.0030 -0.0039

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